Np mrd loader

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Record Information
Version1.0
Created at2023-11-02 12:03:22 UTC
Updated at2023-11-02 12:04:21 UTC
NP-MRD IDNP0332095
Secondary Accession NumbersNone
Natural Product Identification
Common Namemaydistacin C
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H40O6
Average Mass460.6110 Da
Monoisotopic Mass460.28249 Da
IUPAC Name(2S)-2-[(3aS,10R,13R,16aR)-2,10,13-trihydroxy-3a,6,10,14-tetramethyl-3-oxo-3H,3aH,4H,7H,10H,11H,12H,13H,16H,16aH-cyclopenta[15]annulen-1-yl]propyl acetate
Traditional Name(2S)-2-[(3aS,10R,13R,16aR)-2,10,13-trihydroxy-3a,6,10,14-tetramethyl-3-oxo-4H,7H,11H,12H,13H,16H,16aH-cyclopenta[15]annulen-1-yl]propyl acetate
CAS Registry NumberNot Available
SMILES
[H][C@]12C\C=C(C)\[C@H](O)CC[C@@](C)(O)\C=C\C\C(C)=C\C[C@]1(C)C(=O)C(O)=C2[C@H](C)COC(C)=O
InChI Identifier
InChI=1S/C27H40O6/c1-17-8-7-13-26(5,32)14-12-22(29)18(2)9-10-21-23(19(3)16-33-20(4)28)24(30)25(31)27(21,6)15-11-17/h7,9,11,13,19,21-22,29-30,32H,8,10,12,14-16H2,1-6H3/b13-7+,17-11+,18-9+/t19-,21-,22-,26+,27+/m1/s1
InChI KeyRCSQWTNSYUNLQG-AUKSCJOSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)791009327Not AvailableNot Available2023-11-02View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)791009327Not AvailableNot Available2023-11-02View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)791009327Not AvailableNot Available2023-11-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)791009327Not AvailableNot Available2023-11-02View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)791009327Not AvailableNot Available2023-11-02View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)791009327Not AvailableNot Available2023-11-02View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.61ChemAxon
pKa (Strongest Acidic)9.1ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity133.16 m³·mol⁻¹ChemAxon
Polarizability50.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available